1. Institute of Chemical Research of Catalonia

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Showing results 2005 to 2024 of 63063 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-20206L-red-COOH-site-20Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1855.21802399; eV
thumbnail.jpeg5-May-20206L-red-COOH-site-21Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1855.31925624; eV
thumbnail.jpeg5-May-20206L-red-CO₂-site-16Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1851.23375922; eV
thumbnail.jpeg5-May-20206L-red-CO₂-site-17Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1851.14604594; eV
thumbnail.jpeg5-May-20206L-red-CO₂-site-18Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1850.96732700; eV
thumbnail.jpeg5-May-20206L-red-CO₂-site-19Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1850.57653874; eV
thumbnail.jpeg5-May-20206L-red-CO₂-site-20Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1850.77159524; eV
thumbnail.jpeg5-May-20206L-red-CO₂-site-21Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1850.39729685; eV
thumbnail.jpeg5-May-20206L-red-CuₘOₙ₋₁-config-5Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1821.07006188; eV
thumbnail.jpeg5-May-20206L-red-CuₘOₙ₋₁-config-6Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1821.46360604; eV
thumbnail.jpeg5-May-20206L-red-CuₘOₙ₋₂-config-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1813.95790000; eV
thumbnail.jpeg5-May-20206L-red-CuₘOₙ₋₂-config-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1814.21986068; eV
thumbnail.jpeg5-May-20206L-red-finalDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1795.27939910; eV
thumbnail.jpeg5-May-20206L-red-H-site-12Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1830.96022611; eV
thumbnail.jpeg5-May-20206L-red-H-site-13Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1831.85626986; eV
thumbnail.jpeg5-May-20206L-red-H-site-14Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1831.52225506; eV
thumbnail.jpeg5-May-20206L-red-H-site-15Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1832.33380196; eV
thumbnail.jpeg5-May-20206L-red-H-site-16Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1831.86352519; eV
thumbnail.jpeg5-May-20206L-red-initialDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1791.20806933; eV
thumbnail.jpeg5-May-20206L-red-O-site-12Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1832.17473416; eV
Showing results 2005 to 2024 of 63063 < previous   next >